Information card for entry 4502649

Structure parameters

• Formula: C50 H38 N6 Ni O18
• Calculated formula: C50 H38 N6 Ni O18
• SMILES: [Ni]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1c(c2[n]3cccc2)cccc1.O=C(O)c1c(cc(c(c1)C(=O)O)C(=O)O)C(=O)O.O=C(O)c1c(cc(c(c1)C(=O)[O-])C(=O)O)C(=O)[O-].O.O
• Title of publication: Visible Concentration-Sensitive Structural Transformation
• Authors of publication: Sun, Ming-Ling; Zhang, Lei; Lin, Qi-Pu; Zhang, Jian; Yao, Yuan-Gen
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 1464
• a: 13.8708 ± 0.0006 Å
• b: 13.9437 ± 0.0004 Å
• c: 25.2801 ± 0.0009 Å
• α: 90°
• β: 110.031 ± 0.002°
• γ: 90°
• Cell volume: 4593.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No